################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53277 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name HNCA _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 53277 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53277 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 LYS CA C 13 56.794 0.30 . 1 . . . . . 1080 LYS CA . 53277 1 2 . 1 . 1 4 4 TYR H H 1 8.076 0.02 . 1 . . . . . 1081 TYR H . 53277 1 3 . 1 . 1 4 4 TYR CA C 13 57.679 0.30 . 1 . . . . . 1081 TYR CA . 53277 1 4 . 1 . 1 4 4 TYR N N 15 119.952 0.30 . 1 . . . . . 1081 TYR N . 53277 1 5 . 1 . 1 5 5 LYS H H 1 8.037 0.02 . 1 . . . . . 1082 LYS H . 53277 1 6 . 1 . 1 5 5 LYS CA C 13 56.136 0.30 . 1 . . . . . 1082 LYS CA . 53277 1 7 . 1 . 1 5 5 LYS N N 15 122.707 0.30 . 1 . . . . . 1082 LYS N . 53277 1 8 . 1 . 1 6 6 VAL H H 1 8.007 0.02 . 1 . . . . . 1083 VAL H . 53277 1 9 . 1 . 1 6 6 VAL CA C 13 62.223 0.30 . 1 . . . . . 1083 VAL CA . 53277 1 10 . 1 . 1 6 6 VAL N N 15 120.812 0.30 . 1 . . . . . 1083 VAL N . 53277 1 11 . 1 . 1 9 9 PRO CA C 13 63.711 0.30 . 1 . . . . . 1086 PRO CA . 53277 1 12 . 1 . 1 10 10 THR H H 1 8.054 0.02 . 1 . . . . . 1087 THR H . 53277 1 13 . 1 . 1 10 10 THR CA C 13 66.434 0.30 . 1 . . . . . 1087 THR CA . 53277 1 14 . 1 . 1 10 10 THR N N 15 115.748 0.30 . 1 . . . . . 1087 THR N . 53277 1 15 . 1 . 1 11 11 PRO CA C 13 66.383 0.30 . 1 . . . . . 1088 PRO CA . 53277 1 16 . 1 . 1 12 12 LEU H H 1 7.662 0.02 . 1 . . . . . 1089 LEU H . 53277 1 17 . 1 . 1 12 12 LEU CA C 13 57.828 0.30 . 1 . . . . . 1089 LEU CA . 53277 1 18 . 1 . 1 12 12 LEU N N 15 116.609 0.30 . 1 . . . . . 1089 LEU N . 53277 1 19 . 1 . 1 13 13 ILE H H 1 8.225 0.02 . 1 . . . . . 1090 ILE H . 53277 1 20 . 1 . 1 13 13 ILE CA C 13 65.065 0.30 . 1 . . . . . 1090 ILE CA . 53277 1 21 . 1 . 1 13 13 ILE N N 15 121.537 0.30 . 1 . . . . . 1090 ILE N . 53277 1 22 . 1 . 1 14 14 VAL H H 1 8.711 0.02 . 1 . . . . . 1091 VAL H . 53277 1 23 . 1 . 1 14 14 VAL CA C 13 67.174 0.30 . 1 . . . . . 1091 VAL CA . 53277 1 24 . 1 . 1 14 14 VAL N N 15 121.406 0.30 . 1 . . . . . 1091 VAL N . 53277 1 25 . 1 . 1 15 15 GLY H H 1 8.873 0.02 . 1 . . . . . 1092 GLY H . 53277 1 26 . 1 . 1 15 15 GLY CA C 13 47.612 0.30 . 1 . . . . . 1092 GLY CA . 53277 1 27 . 1 . 1 15 15 GLY N N 15 106.177 0.30 . 1 . . . . . 1092 GLY N . 53277 1 28 . 1 . 1 16 16 SER H H 1 8.312 0.02 . 1 . . . . . 1093 SER H . 53277 1 29 . 1 . 1 16 16 SER CA C 13 63.117 0.30 . 1 . . . . . 1093 SER CA . 53277 1 30 . 1 . 1 16 16 SER N N 15 116.012 0.30 . 1 . . . . . 1093 SER N . 53277 1 31 . 1 . 1 17 17 SER H H 1 7.955 0.02 . 1 . . . . . 1094 SER H . 53277 1 32 . 1 . 1 17 17 SER CA C 13 63.172 0.30 . 1 . . . . . 1094 SER CA . 53277 1 33 . 1 . 1 17 17 SER N N 15 118.208 0.30 . 1 . . . . . 1094 SER N . 53277 1 34 . 1 . 1 18 18 ILE H H 1 8.025 0.02 . 1 . . . . . 1095 ILE H . 53277 1 35 . 1 . 1 18 18 ILE CA C 13 65.389 0.30 . 1 . . . . . 1095 ILE CA . 53277 1 36 . 1 . 1 18 18 ILE N N 15 120.603 0.30 . 1 . . . . . 1095 ILE N . 53277 1 37 . 1 . 1 19 19 ALA H H 1 8.227 0.02 . 1 . . . . . 1096 ALA H . 53277 1 38 . 1 . 1 19 19 ALA CA C 13 55.843 0.30 . 1 . . . . . 1096 ALA CA . 53277 1 39 . 1 . 1 19 19 ALA N N 15 120.179 0.30 . 1 . . . . . 1096 ALA N . 53277 1 40 . 1 . 1 20 20 GLY H H 1 8.551 0.02 . 1 . . . . . 1097 GLY H . 53277 1 41 . 1 . 1 20 20 GLY CA C 13 47.332 0.30 . 1 . . . . . 1097 GLY CA . 53277 1 42 . 1 . 1 20 20 GLY N N 15 103.424 0.30 . 1 . . . . . 1097 GLY N . 53277 1 43 . 1 . 1 21 21 LEU H H 1 8.168 0.02 . 1 . . . . . 1098 LEU H . 53277 1 44 . 1 . 1 21 21 LEU CA C 13 58.352 0.30 . 1 . . . . . 1098 LEU CA . 53277 1 45 . 1 . 1 21 21 LEU N N 15 121.306 0.30 . 1 . . . . . 1098 LEU N . 53277 1 46 . 1 . 1 22 22 LEU H H 1 8.320 0.02 . 1 . . . . . 1099 LEU H . 53277 1 47 . 1 . 1 22 22 LEU CA C 13 58.324 0.30 . 1 . . . . . 1099 LEU CA . 53277 1 48 . 1 . 1 22 22 LEU N N 15 118.455 0.30 . 1 . . . . . 1099 LEU N . 53277 1 49 . 1 . 1 23 23 LEU H H 1 8.279 0.02 . 1 . . . . . 1100 LEU H . 53277 1 50 . 1 . 1 23 23 LEU CA C 13 58.255 0.30 . 1 . . . . . 1100 LEU CA . 53277 1 51 . 1 . 1 23 23 LEU N N 15 117.975 0.30 . 1 . . . . . 1100 LEU N . 53277 1 52 . 1 . 1 24 24 LEU H H 1 8.380 0.02 . 1 . . . . . 1101 LEU H . 53277 1 53 . 1 . 1 24 24 LEU CA C 13 58.255 0.30 . 1 . . . . . 1101 LEU CA . 53277 1 54 . 1 . 1 24 24 LEU N N 15 118.215 0.30 . 1 . . . . . 1101 LEU N . 53277 1 55 . 1 . 1 25 25 ALA H H 1 8.625 0.02 . 1 . . . . . 1102 ALA H . 53277 1 56 . 1 . 1 25 25 ALA CA C 13 55.781 0.30 . 1 . . . . . 1102 ALA CA . 53277 1 57 . 1 . 1 25 25 ALA N N 15 123.506 0.30 . 1 . . . . . 1102 ALA N . 53277 1 58 . 1 . 1 26 26 LEU H H 1 8.313 0.02 . 1 . . . . . 1103 LEU H . 53277 1 59 . 1 . 1 26 26 LEU CA C 13 58.483 0.30 . 1 . . . . . 1103 LEU CA . 53277 1 60 . 1 . 1 26 26 LEU N N 15 117.723 0.30 . 1 . . . . . 1103 LEU N . 53277 1 61 . 1 . 1 27 27 ILE H H 1 8.548 0.02 . 1 . . . . . 1104 ILE H . 53277 1 62 . 1 . 1 27 27 ILE CA C 13 65.713 0.30 . 1 . . . . . 1104 ILE CA . 53277 1 63 . 1 . 1 27 27 ILE N N 15 117.002 0.30 . 1 . . . . . 1104 ILE N . 53277 1 64 . 1 . 1 28 28 THR H H 1 8.238 0.02 . 1 . . . . . 1105 THR H . 53277 1 65 . 1 . 1 28 28 THR CA C 13 68.844 0.30 . 1 . . . . . 1105 THR CA . 53277 1 66 . 1 . 1 28 28 THR N N 15 115.865 0.30 . 1 . . . . . 1105 THR N . 53277 1 67 . 1 . 1 29 29 ALA H H 1 8.336 0.02 . 1 . . . . . 1106 ALA H . 53277 1 68 . 1 . 1 29 29 ALA CA C 13 55.905 0.30 . 1 . . . . . 1106 ALA CA . 53277 1 69 . 1 . 1 29 29 ALA N N 15 122.554 0.30 . 1 . . . . . 1106 ALA N . 53277 1 70 . 1 . 1 30 30 VAL H H 1 8.201 0.02 . 1 . . . . . 1107 VAL H . 53277 1 71 . 1 . 1 30 30 VAL CA C 13 67.422 0.30 . 1 . . . . . 1107 VAL CA . 53277 1 72 . 1 . 1 30 30 VAL N N 15 117.186 0.30 . 1 . . . . . 1107 VAL N . 53277 1 73 . 1 . 1 31 31 LEU H H 1 8.401 0.02 . 1 . . . . . 1108 LEU H . 53277 1 74 . 1 . 1 31 31 LEU CA C 13 57.897 0.30 . 1 . . . . . 1108 LEU CA . 53277 1 75 . 1 . 1 31 31 LEU N N 15 117.793 0.30 . 1 . . . . . 1108 LEU N . 53277 1 76 . 1 . 1 32 32 TYR H H 1 8.777 0.02 . 1 . . . . . 1109 TYR H . 53277 1 77 . 1 . 1 32 32 TYR CA C 13 61.436 0.30 . 1 . . . . . 1109 TYR CA . 53277 1 78 . 1 . 1 32 32 TYR N N 15 119.070 0.30 . 1 . . . . . 1109 TYR N . 53277 1 79 . 1 . 1 33 33 LYS H H 1 8.441 0.02 . 1 . . . . . 1110 LYS H . 53277 1 80 . 1 . 1 33 33 LYS CA C 13 58.518 0.30 . 1 . . . . . 1110 LYS CA . 53277 1 81 . 1 . 1 33 33 LYS N N 15 120.943 0.30 . 1 . . . . . 1110 LYS N . 53277 1 82 . 1 . 1 34 34 VAL H H 1 8.148 0.02 . 1 . . . . . 1111 VAL H . 53277 1 83 . 1 . 1 34 34 VAL CA C 13 62.484 0.30 . 1 . . . . . 1111 VAL CA . 53277 1 84 . 1 . 1 34 34 VAL N N 15 110.487 0.30 . 1 . . . . . 1111 VAL N . 53277 1 85 . 1 . 1 35 35 GLY H H 1 7.633 0.02 . 1 . . . . . 1112 GLY H . 53277 1 86 . 1 . 1 35 35 GLY CA C 13 45.917 0.30 . 1 . . . . . 1112 GLY CA . 53277 1 87 . 1 . 1 35 35 GLY N N 15 106.928 0.30 . 1 . . . . . 1112 GLY N . 53277 1 88 . 1 . 1 36 36 PHE H H 1 8.116 0.02 . 1 . . . . . 1113 PHE H . 53277 1 89 . 1 . 1 36 36 PHE CA C 13 60.651 0.30 . 1 . . . . . 1113 PHE CA . 53277 1 90 . 1 . 1 36 36 PHE N N 15 119.270 0.30 . 1 . . . . . 1113 PHE N . 53277 1 91 . 1 . 1 37 37 PHE H H 1 7.977 0.02 . 1 . . . . . 1114 PHE H . 53277 1 92 . 1 . 1 37 37 PHE CA C 13 57.662 0.30 . 1 . . . . . 1114 PHE CA . 53277 1 93 . 1 . 1 37 37 PHE N N 15 112.782 0.30 . 1 . . . . . 1114 PHE N . 53277 1 94 . 1 . 1 38 38 LYS H H 1 7.583 0.02 . 1 . . . . . 1115 LYS H . 53277 1 95 . 1 . 1 38 38 LYS CA C 13 56.700 0.30 . 1 . . . . . 1115 LYS CA . 53277 1 96 . 1 . 1 38 38 LYS N N 15 119.545 0.30 . 1 . . . . . 1115 LYS N . 53277 1 97 . 1 . 1 39 39 ARG H H 1 8.056 0.02 . 1 . . . . . 1116 ARG H . 53277 1 98 . 1 . 1 39 39 ARG CA C 13 56.294 0.30 . 1 . . . . . 1116 ARG CA . 53277 1 99 . 1 . 1 39 39 ARG N N 15 120.976 0.30 . 1 . . . . . 1116 ARG N . 53277 1 100 . 1 . 1 40 40 GLN H H 1 8.240 0.02 . 1 . . . . . 1117 GLN H . 53277 1 101 . 1 . 1 40 40 GLN CA C 13 55.770 0.30 . 1 . . . . . 1117 GLN CA . 53277 1 102 . 1 . 1 40 40 GLN N N 15 120.240 0.30 . 1 . . . . . 1117 GLN N . 53277 1 103 . 1 . 1 41 41 TYR H H 1 8.141 0.02 . 1 . . . . . 1118 TYR H . 53277 1 104 . 1 . 1 41 41 TYR CA C 13 57.966 0.30 . 1 . . . . . 1118 TYR CA . 53277 1 105 . 1 . 1 41 41 TYR N N 15 121.349 0.30 . 1 . . . . . 1118 TYR N . 53277 1 106 . 1 . 1 42 42 LYS H H 1 7.714 0.02 . 1 . . . . . 1119 LYS H . 53277 1 107 . 1 . 1 42 42 LYS CA C 13 57.967 0.30 . 1 . . . . . 1119 LYS CA . 53277 1 108 . 1 . 1 42 42 LYS N N 15 126.551 0.30 . 1 . . . . . 1119 LYS N . 53277 1 stop_ save_